Summary

IMPPAT Phytochemical identifier: IMPHY006423

Phytochemical name: 1-Butene, 4-isothiocyanato-1-(methylthio)-

Synonymous chemical names:
4-methylthio-3-butenyl isothiocyanate

External chemical identifiers:
CID:5368086, SureChEMBL:SCHEMBL432818

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Chemical structure information

SMILES:
CS/C=C/CCN=C=S

InChI:
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+

InChIKey:
RYSPJKHYSHFYEB-HWKANZROSA-N

DeepSMILES:
CS/C=C/CCN=C=S

Functional groups:
C/C=C/SC, CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 1.842

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Chemical structure download